ABSTRACT
Algorithm development is integral to the study of chemoinformatics. It is an implicit fact that many of the tools will incorporate fundamental chemoinformatics algorithms (such as canonicalization and aromaticity perception).Although any software dealing with chemoinformatics will need to implement a number of these algorithms, this chapter will focus on two specific classes of chemoinformatics software. Firstly, we discuss toolkit librarieswhichprovidevarious (low-andhigh-level) chemoinformatics methods but which are not designed as standalone applications. Secondly, we discuss relational databases and the solutions available for incorporating chemoinformatics within the database environment. We also briefly touch upon workflow tools as a means of aggregating chemoinformatics functionality. Finally, we note that although there are many vendors for each type of software considered in this chapter, we exclusively consider Open Source offerings.
